导航

HEAS Data Platform · 材料科学计算数据库

Be11CuOs

Alexandria ALEX

Alex-ID: agm005698441 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Be11CuOs
Alex-ID
agm005698441
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
111.95
ų
晶胞参数 a
4.2231
Å
晶胞参数 b
5.6243
Å
晶胞参数 c
5.4994
Å
α 角
81.79
°
β 角
67.42
°
γ 角
68.16
°

组成

元素组成（原子分数）
组成信息
化学式
Be11CuOs
Be
11.00 · 84.6%
Cu
1.00 · 7.7%
Os
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0738
eV/atom
形成能
-0.1034
eV/atom
校正后总能量
-57.7223
eV
原始总能量
-57.7223
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9148
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Be5Cu Be17Os3 Be

计算时间

2023-06-29 14:02:56.299324

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698441).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005698441
data_agm005698441
_cell_length_a     4.22314
_cell_length_b     5.62434
_cell_length_c     5.49940
_cell_angle_alpha  81.78787
_cell_angle_beta   67.42054
_cell_angle_gamma  68.16038
_cell_volume       111.95466
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Be1 Be 0.28669 0.20316 0.21186 1.00000
  Be2 Be 0.71331 0.79684 0.78814 1.00000
  Be3 Be 0.50145 0.79684 0.21186 1.00000
  Be4 Be 0.49855 0.20316 0.78814 1.00000
  Be5 Be 0.33869 0.65956 0.64445 1.00000
  Be6 Be 0.66131 0.34044 0.35555 1.00000
  Be7 Be 0.01686 0.34044 0.64445 1.00000
  Be8 Be 0.98314 0.65956 0.35555 1.00000
  Be9 Be 0.00000 0.50000 0.00000 1.00000
  Be10 Be 0.50000 0.00000 0.50000 1.00000
  Be11 Be 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
获取直接链接